1-(4-bromo-3-methylphenyl)ethanone;nitrous acid

C9H10BrNO3 — CID 174888398

IUPAC1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
SMILESCC(=O)c1ccc(Br)c(C)c1.O=NO
InChIInChI=1S/C9H9BrO.HNO2/c1-6-5-8(7(2)11)3-4-9(6)10;2-1-3/h3-5H,1-2H3;(H,2,3)
InChIKeyDTMYTWBOKLXIBB-UHFFFAOYSA-N
MW260.09 g/mol
LogP3.10
Rot. Bonds1

About 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid

1-(4-bromo-3-methylphenyl)ethanone;nitrous acid (PubChem CID 174888398) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
PubChem CID174888398
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
SMILESCC(=O)c1ccc(Br)c(C)c1.O=NO
InChIInChI=1S/C9H9BrO.HNO2/c1-6-5-8(7(2)11)3-4-9(6)10;2-1-3/h3-5H,1-2H3;(H,2,3)
InChIKeyDTMYTWBOKLXIBB-UHFFFAOYSA-N
XLogP3.10
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylanilino)-N-(4-bromo-3-methylphenyl)acetamide
CID 9079994
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
CID 130137034
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
4-bromo-N-(3,4-dimethylphenyl)-3-methylbenzamide
CID 113396743
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
CID 118573514
(4-bromo-3-methylphenyl)-(2,4-dimethylphenyl)methanone
CID 113396668
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
(4-bromo-3-methylphenyl)-pyrimidin-5-ylmethanone
CID 114965823

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid (CID 174888398) is 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid is CC(=O)c1ccc(Br)c(C)c1.O=NO.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid?
The InChIKey is DTMYTWBOKLXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.HNO2/c1-6-5-8(7(2)11)3-4-9(6)10;2-1-3/h3-5H,1-2H3;(H,2,3).
What are the key properties of 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid?
1-(4-bromo-3-methylphenyl)ethanone;nitrous acid has a molecular weight of 260.09 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)ethanone;nitrous acid is sourced from PubChem (CID 174888398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).